1-methyl-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 399347
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(c2oc(nn2)CCC)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-6-16-20-21-18(24-16)23-11-9-13(10-12-23)17-19-14-7-4-5-8-15(14)22(17)2/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: GRTBOHRVHZSQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4255943
• LogD (pH = 7.4): 2.905507
• Log P: 2.9178498
• Molar Refractivity: 94.5982 cm^3
• Polarizability: 36.08713 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.83
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4